8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine

C35H27NS — CID 171460308

IUPAC8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(-c2ccccc2)ccc2c1sc1c(-c3cc(C(C)C)c4c(ccc5ccccc54)c3)nccc12
InChIInChI=1S/C35H27NS/c1-21(2)31-20-26(19-25-14-13-24-11-7-8-12-28(24)32(25)31)33-35-30(17-18-36-33)29-16-15-27(22(3)34(29)37-35)23-9-5-4-6-10-23/h4-21H,1-3H3
InChIKeyKDLMZYSSSNQUCX-UHFFFAOYSA-N
MW493.68 g/mol
LogP10.52
Rot. Bonds3

About 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine

8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 171460308) has the molecular formula C35H27NS and a molecular weight of 493.68 g/mol. Its IUPAC name is 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
PubChem CID171460308
Molecular FormulaC35H27NS
Molecular Weight493.68 g/mol
Exact Mass493.19
IUPAC Name8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine
SMILESCc1c(-c2ccccc2)ccc2c1sc1c(-c3cc(C(C)C)c4c(ccc5ccccc54)c3)nccc12
InChIInChI=1S/C35H27NS/c1-21(2)31-20-26(19-25-14-13-24-11-7-8-12-28(24)32(25)31)33-35-30(17-18-36-33)29-16-15-27(22(3)34(29)37-35)23-9-5-4-6-10-23/h4-21H,1-3H3
InChIKeyKDLMZYSSSNQUCX-UHFFFAOYSA-N
XLogP10.52
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.68
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[7-methyl-1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]silane
CID 170533921
6-propan-2-yl-1-(4-propan-2-ylphenanthren-2-yl)isoquinoline
CID 170661018
2-[4-(2,2-dimethylpropyl)phenyl]-3-methyl-7-(7-methyl-5-phenyl-4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 171746735
trimethyl-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-7-yl]silane
CID 166018657
1-chloro-8-methyl-7-phenyl-[1]benzothiolo[2,3-c]pyridine
CID 171439174
[difluoro-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]methyl]-trimethylsilane
CID 170533908
1-(1-propan-2-yl-[1]benzothiolo[2,3-b][1]benzothiol-3-yl)-[1]benzothiolo[2,3-c]pyridine
CID 170543824
[3-deuterio-3-fluoro-3-[1-(4-propan-2-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-8-yl]propyl]-trimethylsilane
CID 170533877
5-(2-methylpropyl)-15-(4-phenylnaphthalen-2-yl)-17-thia-6,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaene
CID 171581570
2-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-3-propan-2-yl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
CID 176835562
15-(4-tert-butylnaphthalen-2-yl)-4-(2-methylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 154599278
1-naphthalen-2-yl-[1]benzothiolo[2,3-c]pyridine
CID 176651602

Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine (CID 171460308) is 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine is Cc1c(-c2ccccc2)ccc2c1sc1c(-c3cc(C(C)C)c4c(ccc5ccccc54)c3)nccc12.
What is the InChIKey of 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is KDLMZYSSSNQUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27NS/c1-21(2)31-20-26(19-25-14-13-24-11-7-8-12-28(24)32(25)31)33-35-30(17-18-36-33)29-16-15-27(22(3)34(29)37-35)23-9-5-4-6-10-23/h4-21H,1-3H3.
What are the key properties of 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine?
8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 493.68 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-phenyl-1-(4-propan-2-ylphenanthren-2-yl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 171460308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).